12XXZ_8XQ_A_3001 2 RCSB PDB12061707313D 3Coordinates from PDB:2XXZ:A:3001 Model:1 without hydrogens 4 14 15 0 0 0 0 999 V2000 5 48.1870 44.4990 6.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 6 49.0630 45.7610 4.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 7 43.7160 44.4370 1.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 8 43.9940 45.0160 6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 9 42.9890 44.8470 5.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 10 46.0310 44.5800 2.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 11 47.1100 44.7370 3.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 12 45.3090 45.0380 6.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 13 43.2540 44.7080 4.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 14 48.1520 45.0460 5.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 15 44.7250 44.5750 2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 16 46.8990 44.8850 4.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 17 45.5780 44.8800 4.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 18 44.4970 44.7340 3.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 19 1 10 1 0 0 0 0 20 2 10 2 0 0 0 0 21 3 11 1 0 0 0 0 22 4 5 2 0 0 0 0 23 4 8 1 0 0 0 0 24 5 9 1 0 0 0 0 25 6 7 1 0 0 0 0 26 6 11 2 0 0 0 0 27 7 12 2 0 0 0 0 28 8 13 2 0 0 0 0 29 9 14 2 0 0 0 0 30 10 12 1 0 0 0 0 31 11 14 1 0 0 0 0 32 12 13 1 0 0 0 0 33 13 14 1 0 0 0 0 34A 1 35OAA 36A 2 37OAB 38A 3 39OAC 40A 4 41CAD 42A 5 43CAE 44A 6 45CAF 46A 7 47CAG 48A 8 49CAH 50A 9 51NAI 52A 10 53CAJ 54A 11 55CAK 56A 12 57CAL 58A 13 59CAM 60A 14 61CAN 62M END 63> <InstanceId> 642XXZ_8XQ_A_3001 65 66> <ChemCompId> 678XQ 68 69> <PdbId> 702XXZ 71 72> <ChainId> 73A 74 75> <ResidueNumber> 763001 77 78> <InsertionCode> 79 80 81> <Model> 821 83 84> <AltIds> 85 86 87> <MissingHeavyAtoms> 880 89 90> <ObservedFormula> 91C10 N O3 92 93> <Name> 948-hydroxyquinoline-5-carboxylic acid 95 96> <SystematicName> 978-hydroxyquinoline-5-carboxylic acid 98 99> <Synonyms> 100 101 102> <Type> 103NON-POLYMER 104 105> <Formula> 106C10 H7 N O3 107 108> <MolecularWeight> 109189.167 110 111> <ModifiedDate> 1122011-06-04 113 114> <Parent> 115 116 117> <OneLetterCode> 118 119 120> <SubcomponentList> 121 122 123> <AmbiguousFlag> 124N 125 126> <InChI> 127InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14) 128 129> <InChIKey> 130JGRPKOGHYBAVMW-UHFFFAOYSA-N 131 132> <SMILES> 133c1cc2c(ccc(c2nc1)O)C(=O)O 134 135$$$$ 136